1-{4-[4-(azepan-1-yl)piperidin-1-yl]phenyl}-3-methylimidazolidin-2-one

• ChemBase编号: 476253
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C1(=O)N(CCN1C)c1ccc(N2CCC(N3CCCCCC3)CC2)cc1
• Canonical SMILES: CN1CCN(C1=O)c1ccc(cc1)N1CCC(CC1)N1CCCCCC1
• InChI: InChI=1S/C21H32N4O/c1-22-16-17-25(21(22)26)20-8-6-18(7-9-20)24-14-10-19(11-15-24)23-12-4-2-3-5-13-23/h6-9,19H,2-5,10-17H2,1H3
• InChIKey: NIDHCEOETPBBQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(azepan-1-yl)piperidin-1-yl]phenyl}-3-methylimidazolidin-2-one
• IUPAC传统名: 1-{4-[4-(azepan-1-yl)piperidin-1-yl]phenyl}-3-methylimidazolidin-2-one
• 别名: 1-[4-(4-azepan-1-ylpiperidin-1-yl)phenyl]-3-methylimidazolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0380944
• LogD (pH = 7.4): -0.4159595
• Log P: 2.4470887
• 摩尔折射率: 107.1607 cm^3
• 极化性: 40.762592 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.45
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4